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CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl
CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl
Optimized 10
CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(Br)nn1-c1ncc[nH]1
C16H14BrClN6O2
MolWeight437.69
TPSA104.7
logP2.93
QED0.58
SAscore2.91
Similarity0.71
Cc1cc(Cl)nc(C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Br
C16H12Br2ClN5O
MolWeight485.57
TPSA72.7
logP4.71
QED0.55
SAscore2.81
Similarity0.57
CNC(=O)c1cc(Cl)cc(Cl)c1NC(=O)c1ccc(Nc2ncccc2Cl)cn1
C19H14Cl3N5O2
MolWeight450.71
TPSA96.01
logP4.79
QED0.52
SAscore2.43
Similarity0.5
CNC(=O)c1cc(Cl)c2nc(Br)nn2c1C(=O)Nc1ncccc1Cl
C14H9BrCl2N6O2
MolWeight444.08
TPSA101.28
logP2.81
QED0.65
SAscore2.96
Similarity0.47
CNC(=O)c1cc(Cl)cc(C)c1NC(=O)[C@H](C)NC(=O)c1ccccc1Br
C19H19BrClN3O3
MolWeight452.74
TPSA87.3
logP3.53
QED0.65
SAscore2.57
Similarity0.47
CNC(=O)c1cc(C)cc(C)c1NC(=O)c1ccnn1C1=Nc2ccccc2S1(=O)=O
C21H19N5O4S
MolWeight437.48
TPSA122.52
logP2.44
QED0.65
SAscore3.02
Similarity0.44
CNS(=O)(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(-c2ncccn2)nn1C
C17H17ClN6O3S
MolWeight420.88
TPSA118.87
logP2.0
QED0.65
SAscore2.73
Similarity0.44
CNC(=O)c1cc(Br)c(Cl)cc1-c1cc(C(=O)O)nc2cccnc12
C17H11BrClN3O3
MolWeight420.65
TPSA92.18
logP3.77
QED0.67
SAscore2.57
Similarity0.43
CNC(=O)c1cc(Cl)cc(C)c1NCc1cc(Cl)nn1CCc1ncc(Cl)o1
C18H18Cl3N5O2
MolWeight442.73
TPSA84.98
logP4.35
QED0.57
SAscore3.13
Similarity0.42
CC(C)(C)c1ccc(Cl)cc1NC(=O)c1cc(Br)nn1-c1ncccn1
C18H17BrClN5O
MolWeight434.73
TPSA72.7
logP4.63
QED0.65
SAscore2.57
Similarity0.42
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Huawei CloudSIMM
ADMET
Similarity:
Original Molecule
Optimized Molecule
Physicochemical PropertyOriginalOptimized
Molecular Weight (MW)483.15
???
Molecular Refractivity (MR)111.601
???
Volume351
???
Density1.376
???
pKa4.687
???
Check Acidbase
???
nHA5
???
nHD2
???
nRot4
???
nRing3
???
MaxRing6
???
nHet10
???
fChar0
???
nRig19
???
Flexibility0.211
???
Stereo Centers0
???
TPSA88.91
???
logS-4.978
???
logP4.257
???
Medicinal Chemistry
QED0.581
???
SAscore2.578
???
SCscore4.175
???
Fsp30.111
???
NPscore-1.726
???
Lipinski RuleAccepted
???
Pfizer RuleRejected
???
GSK RuleRejected
???
Golden TriangleAccepted
???
PAINS0 alert(s)
???
ALARM NMR Rule1 alert(s)
???
BMS Rule0 alert(s)
???
Chelator Rule0 alert(s)
???
Absorption
Caco-2 Permeability0.87
???
MDCK Permeability-4.0e-07
???
Pgp-inhibitor+++
???
Pgp-substrate---
???
HIA+++
???
F20%+++
???
F30%+++
???
Distribution
PPB84.529%
???
VD1.147
???
BBB Penetration---
???
Fu0.000%
???
Metabolism
CYP1A2 inhibitor--
???
CYP1A2 substrate++
???
CYP2C9 inhibitor+++
???
CYP2C9 substrate-
???
CYP3A4 inhibitor+++
???
CYP3A4 substrate+++
???
Excretion
CL1.173
???
T1/20.653
???
Toxicity
hERG Blockers+++
???
H-HT+
???
DILI+++
???
AMES Toxicity---
???
FDAMDD++
???
Skin Sensitization---
???
Carcinogencity---
???
Eye Corrosion---
???
Eye Irritation---
???
Environmental Toxicity
Bioconcentration Factors2.041
???
IGC502.087
???
LC50FM6.161
???
LC50DM6.588
???
Tox21 Pathway
NR-AR---
???
NR-AR-LBD---
???
NR-AhR--
???
NR-Aromatase---
???
NR-ER---
???
NR-ER-LBD---
???
NR-PPAR-gamma---
???
SR-ARE++
???
SR-ATAD5---
???
SR-HSE+
???
SR-MMP+
???
SR-p53+++
???
Toxicophore Rules
Acute Toxicity Rule0 alert(s)
???
Genotoxic Carcinogenicity Rule0 alert(s)
???
NonGenotoxic Carcinogenicity Rule1 alert(s)
???
Skin Sensitization Rule4 alert(s)
???
Aquatic Toxicity Rule1 alert(s)
???
NonBiodegradable Rule2 alert(s)
???
SureChEMBL Rule0 alert(s)
???
FAF-Drugs4 Rule1 alert(s)
???
Bioactivity
β-secretase 1 inhibitor---
???
HIV inhibitor---
???